2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C35H29NO2S2 — CID 154627992

IUPAC2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc(C)c(-n2c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc3c3sc(C(C)(C)C)cc32)c(C)c1
InChIInChI=1S/C35H29NO2S2/c1-18-11-19(2)30(20(3)12-18)36-27-16-23(39-33(27)34-28(36)17-29(40-34)35(4,5)6)15-26-31(37)24-13-21-9-7-8-10-22(21)14-25(24)32(26)38/h7-17H,1-6H3
InChIKeyCNJVTCCFQDYXCF-UHFFFAOYSA-N
MW559.76 g/mol
LogP9.75
Rot. Bonds2

About 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 154627992) has the molecular formula C35H29NO2S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID154627992
Molecular FormulaC35H29NO2S2
Molecular Weight559.76 g/mol
Exact Mass559.16
IUPAC Name2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1cc(C)c(-n2c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc3c3sc(C(C)(C)C)cc32)c(C)c1
InChIInChI=1S/C35H29NO2S2/c1-18-11-19(2)30(20(3)12-18)36-27-16-23(39-33(27)34-28(36)17-29(40-34)35(4,5)6)15-26-31(37)24-13-21-9-7-8-10-22(21)14-25(24)32(26)38/h7-17H,1-6H3
InChIKeyCNJVTCCFQDYXCF-UHFFFAOYSA-N
XLogP9.75
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 154627992) is 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1cc(C)c(-n2c3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc3c3sc(C(C)(C)C)cc32)c(C)c1.
What is the InChIKey of 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is CNJVTCCFQDYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO2S2/c1-18-11-19(2)30(20(3)12-18)36-27-16-23(39-33(27)34-28(36)17-29(40-34)35(4,5)6)15-26-31(37)24-13-21-9-7-8-10-22(21)14-25(24)32(26)38/h7-17H,1-6H3.
What are the key properties of 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 559.76 g/mol, XLogP of 9.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-tert-butyl-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 154627992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).